(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate

C9H15NO2 — CID 174810312

IUPAC(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate
SMILESC=C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C9H15NO2/c1-7-5-10(6-7)12-8(11)9(2,3)4/h1,5-6H2,2-4H3
InChIKeyDREXPUNCTPLOBW-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.36
Rot. Bonds1

About (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate

(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate (PubChem CID 174810312) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate
PubChem CID174810312
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate
SMILESC=C1CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C9H15NO2/c1-7-5-10(6-7)12-8(11)9(2,3)4/h1,5-6H2,2-4H3
InChIKeyDREXPUNCTPLOBW-UHFFFAOYSA-N
XLogP1.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Azetidin-1-yl 2-methylprop-2-enoate
CID 23366574
Azetidin-1-yl 2,2-dimethylpropanoate
CID 141628491
[3-(Cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174764107

Frequently Asked Questions

What is the IUPAC name of (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate (CID 174810312) is (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate is C=C1CN(OC(=O)C(C)(C)C)C1.
What is the InChIKey of (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate?
The InChIKey is DREXPUNCTPLOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-5-10(6-7)12-8(11)9(2,3)4/h1,5-6H2,2-4H3.
What are the key properties of (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate?
(3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate has a molecular weight of 169.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylideneazetidin-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174810312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).